3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide

C30H33BrN2O3S — CID 5043453

IUPAC3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN2O3S/c1-35-27-17-12-21(18-22(27)20-36-24-15-13-23(31)14-16-24)29(34)33-30-26(19-32)25-10-8-6-4-2-3-5-7-9-11-28(25)37-30/h12-18H,2-11,20H2,1H3,(H,33,34)
InChIKeyMJTJWYXHHGKLCR-UHFFFAOYSA-N
MW581.58 g/mol
LogP8.44
Rot. Bonds6

About 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide

3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide (PubChem CID 5043453) has the molecular formula C30H33BrN2O3S and a molecular weight of 581.58 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide
PubChem CID5043453
Molecular FormulaC30H33BrN2O3S
Molecular Weight581.58 g/mol
Exact Mass580.14
IUPAC Name3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN2O3S/c1-35-27-17-12-21(18-22(27)20-36-24-15-13-23(31)14-16-24)29(34)33-30-26(19-32)25-10-8-6-4-2-3-5-7-9-11-28(25)37-30/h12-18H,2-11,20H2,1H3,(H,33,34)
InChIKeyMJTJWYXHHGKLCR-UHFFFAOYSA-N
XLogP8.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
CID 999626
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
CID 4867897
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 6068929

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide (CID 5043453) is 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cc1COc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide?
The InChIKey is MJTJWYXHHGKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O3S/c1-35-27-17-12-21(18-22(27)20-36-24-15-13-23(31)14-16-24)29(34)33-30-26(19-32)25-10-8-6-4-2-3-5-7-9-11-28(25)37-30/h12-18H,2-11,20H2,1H3,(H,33,34).
What are the key properties of 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide?
3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide has a molecular weight of 581.58 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 5043453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).